6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 627354
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(nc(on1)c1cnccc1)c1c2c(CN(Cc3c(nc[nH]3)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccnc1)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H21N7O/c1-13-18(25-12-24-13)11-28-7-5-17-16(10-28)9-23-14(2)19(17)20-26-21(29-27-20)15-4-3-6-22-8-15/h3-4,6,8-9,12H,5,7,10-11H2,1-2H3,(H,24,25)
• InChIKey: XRSMGKPJSXSHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-[(5-methyl-3H-imidazol-4-yl)methyl]-5-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-5-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98701787
• LogD (pH = 7.4): 1.2148633
• Log P: 1.5137874
• 摩尔折射率: 131.3532 cm^3
• 极化性: 42.22519 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.86
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 4